Structure of PDB 6dem Chain A Binding Site BS04

Receptor Information

>6dem Chain A (length=597) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KEQLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNSDK
FKFVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADALMD
GVPLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPRRI
NEAFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSVSEFTSEAIK
RAANILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQGLGA
FDQRDPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNISKFAP
EAKLAASEGRGGILHFEISPKNINKVVEATEAIEGDVTANLQSFIPLVDS
IENRPEWFNKINEWKKKYPYSYQLETPGSLIKPQTLIKEISDQAQTYNKE
VIVTTGVGQHQMWAAQHFTWTQPRTMITSGGLGTMGYGLPAAIGAQVAKP
DAIVIDIDGDASFNMTLTELSSAVQAGAPIKVCVLNNEEQGMVTQWQSLF
YEHRYSHTHQSNPDFMKLAESMNVKGIRITNQQELKSGVKEFLDATEPVL
LEVIVEKKVPVLPMVPAGKALDDFILWDAEVEKQQNDLRKERTGGKY

Ligand information

Ligand ID

60G

InChI

InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)

InChIKey

XMQFTWRPUQYINF-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC
CACTVS 3.385	COC(=O)c1ccccc1C[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2

Formula

C16 H18 N4 O7 S

Name

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate;
Bensulfuron methyl

PDB chain

6dem Chain A Residue 705 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	6dem Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Resolution	2.038 Å
Binding residue (original residue number in PDB)	M350 D375 R376 M578 W582 A653
Binding residue (residue number reindexed from 1)	M264 D289 R290 M492 W496 A567
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	Y109 G111 G112 A113 I114 E135 T158 F197 Q198 E199 K247 K314 M350 V377 V493 L518 G519 M521 D546 N573 E575 Q576 M578 V579 W582 L604 N609 V610
Catalytic site (residue number reindexed from 1)	Y33 G35 G36 A37 I38 E59 T82 F121 Q122 E123 K171 K228 M264 V291 V407 L432 G433 M435 D460 N487 E489 Q490 M492 V493 W496 L518 N523 V524
Enzyme Commision number	2.2.1.6: acetolactate synthase.

Gene Ontology

	Molecular Function
GO:0000166	nucleotide binding
GO:0000287	magnesium ion binding
GO:0003824	catalytic activity
GO:0003984	acetolactate synthase activity
GO:0016740	transferase activity
GO:0030976	thiamine pyrophosphate binding
GO:0046872	metal ion binding
GO:0050660	flavin adenine dinucleotide binding

	Biological Process
GO:0000463	maturation of LSU-rRNA from tricistronic rRNA transcript (SSU-rRNA, 5.8S rRNA, LSU-rRNA)
GO:0006412	translation
GO:0008652	amino acid biosynthetic process
GO:0009082	branched-chain amino acid biosynthetic process
GO:0009097	isoleucine biosynthetic process
GO:0009099	L-valine biosynthetic process
GO:0030150	protein import into mitochondrial matrix

	Cellular Component
GO:0005948	acetolactate synthase complex

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component

External links

PDB	RCSB:6dem, PDBe:6dem, PDBj:6dem
PDBsum	6dem
PubMed	30249642
UniProt	A0A1D8PJF9

[Back to BioLiP]